7-((2-Methoxyphenyl)sulfonyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

ID: ALA5280802

Chembl Id: CHEMBL5280802

Max Phase: Preclinical

Molecular Formula: C24H26N6O3S

Molecular Weight: 478.58

Names and Identifiers

Canonical SMILES:  COc1ccccc1S(=O)(=O)n1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21

Standard InChI:  InChI=1S/C24H26N6O3S/c1-28-13-15-29(16-14-28)20-9-7-19(8-10-20)26-24-25-17-18-11-12-30(23(18)27-24)34(31,32)22-6-4-3-5-21(22)33-2/h3-12,17H,13-16H2,1-2H3,(H,25,26,27)

Standard InChI Key:  MHTZEALPJTYBAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280802

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 478.58

Molecular Weight (Monoisotopic): 478.1787

AlogP: 3.17

#Rotatable Bonds: 6

Polar Surface Area: 92.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 3.36

CX LogD: 2.70

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.51

References

1. Xie W, Yang S, Liang L, Wang M, Zuo W, Lei Y, Zhang Y, Tang W, Lu T, Chen Y, Jiang Y..  (2022)  Discovery of 2-Amino-7-sulfonyl-7H-pyrrolo[2,3-d]pyrimidine Derivatives as Potent Reversible FGFR Inhibitors with Gatekeeper Mutation Tolerance: Design, Synthesis, and Biological Evaluation.,  65  (24.0): [PMID:36480917] [10.1021/acs.jmedchem.2c01420]

Source

Source(1):

• Scientific Literature